Gaussian 09 GINC-KIMIK2031 CBGUSER 000149458 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16636.inp" -scrdir="/scratch/" chk=000149458.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 5 6 5 6 17 18 8 9 21 22 10 23 24 11 13 12 14 12 15 16 17 25 18 26 19 27 20 28 19 20 29 30 1.255 1.255 1.2549 1.2549 1.4198 1.4198 1.5287 1.5099 1.0975 1.0964 1.5099 1.0974 1.0964 1.4152 1.403 1.4154 1.403 1.4838 1.4062 1.4062 1.3912 1.0879 1.3912 1.0879 1.3982 1.087 1.3982 1.0869 1.3904 1.3903 1.0872 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 4 8 8 8 9 9 21 7 7 7 10 10 23 7 7 11 8 8 12 9 9 12 10 10 11 9 9 17 10 10 18 11 11 19 12 12 20 5 5 13 6 6 14 15 15 17 16 16 18 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 17 17 4 18 18 9 21 22 21 22 22 10 23 24 23 24 24 11 13 13 12 14 14 12 15 15 11 16 16 17 25 25 18 26 26 19 27 27 20 28 28 13 19 19 14 20 20 17 29 29 18 30 30 122.0169 118.9908 118.9923 122.0121 118.9956 118.9922 111.4167 110.2412 108.7545 108.1389 110.6632 107.5533 111.4067 110.2459 108.7553 108.1394 110.6581 107.5632 119.603 119.5894 120.751 119.6016 119.5941 120.749 119.2339 117.6304 123.1323 119.2365 117.6275 123.1322 120.3106 118.4014 121.2879 120.3091 118.395 121.2958 121.276 121.2625 117.4589 121.2768 121.2646 117.456 120.1434 120.1099 119.7467 120.129 120.1212 119.7497 120.2615 117.7658 121.9727 120.264 117.7703 121.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 1 3 3 2 2 4 4 9 9 9 21 21 21 22 22 22 8 8 21 21 22 22 7 7 23 23 24 24 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 15 15 9 9 12 12 10 10 11 11 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 5 5 13 13 6 6 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 13 19 13 19 14 20 14 20 10 23 24 10 23 24 10 23 24 11 13 11 13 11 13 12 14 12 14 12 14 12 15 12 15 17 25 17 25 11 16 11 16 18 26 18 26 10 16 10 16 19 27 19 27 20 28 20 28 5 19 5 19 6 20 6 20 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 -179.8869 0.0093 0.0822 179.9784 -179.8874 -0.0026 0.0933 179.978 50.1363 -69.9309 172.3649 -69.9336 169.9991 52.2949 172.3774 52.3101 -65.3941 -35.0617 147.6524 86.2414 -91.0445 -156.195 26.5191 -35.0585 147.6256 86.2445 -91.0713 -156.1825 26.5017 1.5324 -179.1258 178.7861 -1.8721 178.757 -1.3434 1.5029 -178.5975 1.534 -179.1614 178.8182 -1.8772 178.7974 -1.3143 1.513 -178.5987 16.5567 -162.7075 -162.7469 17.9889 1.119 -178.2786 -179.5669 1.0355 1.1234 -178.2748 -179.6013 1.0005 179.5826 -0.314 -0.3141 179.7894 179.557 -0.3282 -0.328 179.7869 0.0222 179.9704 179.4419 -0.6098 0.0135 179.9811 179.4338 -0.5986 179.6594 -0.2866 -0.4441 179.6099 179.6841 -0.282 -0.4307 179.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8436 LenP2D= 28059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.70D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.01136 0.01216 0.01383 0.01430 0.01475 0.01605 0.01705 0.01789 0.01972 0.01973 0.02059 0.02062 0.02077 0.02083 0.02117 0.02121 0.02161 0.02180 0.02193 0.02197 0.03727 0.04304 0.05597 0.06139 0.07610 0.08582 0.09045 0.09068 0.09680 0.11571 0.12725 0.15778 0.15993 0.15999 0.16000 0.16005 0.19867 0.21628 0.21762 0.22444 0.22777 0.23331 0.23542 0.24595 0.24946 0.24999 0.24999 0.25000 0.25001 0.25017 0.26341 0.28484 0.30259 0.30637 0.33710 0.33910 0.33965 0.34054 0.34087 0.34966 0.35061 0.35093 0.35127 0.35167 0.35180 0.37197 0.38749 0.40254 0.41537 0.41544 0.42497 0.44024 0.44132 0.45357 0.45576 0.46053 0.46339 0.46974 0.47091 0.68444 0.81429 0.81446 0.81455 RFO step: Lambda=-4.58584860D-06. 1 2 3 0.00153438 0.00000390 0.00000000 0.00000361 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.44078 2.44078 2.44153 2.44154 2.80241 2.80242 2.91854 2.87331 2.09705 2.08642 2.87331 2.09705 2.08642 2.70886 2.66049 2.70886 2.66049 2.80700 2.68923 2.68923 2.66584 2.06698 2.66584 2.06698 2.65454 2.06738 2.65454 2.06738 2.66710 2.66710 2.06490 2.06490 2.16556 2.05857 2.05904 2.16552 2.05858 2.05903 1.92899 1.90469 1.92894 1.90877 1.92586 1.86533 1.92899 1.90469 1.92894 1.90877 1.92586 1.86533 2.07695 2.11623 2.08994 2.07695 2.11624 2.08994 2.07783 2.07813 2.12722 2.07783 2.07813 2.12722 2.08712 2.11699 2.07908 2.08713 2.11698 2.07908 2.11848 2.09458 2.06973 2.11848 2.09458 2.06973 2.07707 2.07866 2.12741 2.07706 2.07867 2.12741 2.06519 2.13028 2.08767 2.06519 2.13028 2.08767 3.13839 -0.01303 -0.00810 3.12367 3.13038 -0.02099 -0.00012 3.13170 0.93684 -1.16286 3.07389 -1.16286 3.02062 0.97418 3.07388 0.97418 -1.07225 -0.64403 2.50925 1.45323 -1.67667 -2.78288 0.37041 -0.64403 2.50927 1.45323 -1.67666 -2.78287 0.37042 0.00054 -3.14112 3.13062 -0.01104 3.13097 -0.01019 0.00115 -3.14001 0.00054 -3.14112 3.13061 -0.01105 3.13108 -0.01026 0.00127 -3.14006 0.34766 -2.79386 -2.79385 0.34781 0.01196 -3.09910 -3.12971 0.04242 0.01198 -3.09909 -3.12968 0.04243 3.13986 0.00838 -0.00215 -3.13363 3.13967 0.00814 -0.00217 -3.13371 -0.00277 -3.13480 3.10872 -0.02331 -0.00290 -3.13474 3.10860 -0.02325 -3.13904 -0.00677 -0.00757 3.12470 -3.13885 -0.00676 -0.00733 3.12476 -0.00002 -0.00002 -0.00001 -0.00001 -0.00013 -0.00014 -0.00008 -0.00007 -0.00004 -0.00002 -0.00007 -0.00004 -0.00002 -0.00007 -0.00009 -0.00007 -0.00009 -0.00008 -0.00010 -0.00010 -0.00016 -0.00001 -0.00016 -0.00001 -0.00008 -0.00003 -0.00008 -0.00003 -0.00013 -0.00013 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00030 -0.00030 0.00030 0.00030 0.00048 0.00047 -0.00048 -0.00048 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00069 -0.00070 -0.00042 -0.00011 -0.00008 -0.00003 -0.00011 -0.00008 -0.00003 -0.00019 -0.00001 -0.00019 -0.00001 -0.00009 -0.00005 -0.00005 -0.00022 -0.00006 -0.00022 -0.00006 -0.00016 -0.00006 -0.00016 -0.00006 -0.00009 -0.00009 -0.00007 -0.00007 -0.00042 0.00022 0.00024 -0.00041 0.00023 0.00025 0.00053 0.00027 -0.00012 -0.00037 -0.00011 -0.00022 0.00053 0.00027 -0.00012 -0.00037 -0.00011 -0.00022 0.00032 -0.00043 0.00011 0.00031 -0.00043 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0.00008 -0.00006 -0.00003 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 -0.00013 0.00001 -0.00014 -0.00011 -0.00009 -0.00009 -0.00008 0.00004 -0.00008 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00012 -0.00012 0.00002 0.00002 0.00031 -0.00016 -0.00014 0.00033 -0.00018 -0.00015 -0.00018 -0.00012 -0.00007 0.00018 0.00004 0.00015 -0.00018 -0.00011 -0.00007 0.00018 0.00005 0.00015 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00014 0.00013 0.00000 -0.00014 0.00014 -0.00007 0.00012 -0.00005 -0.00007 0.00012 -0.00005 -0.00004 0.00006 -0.00002 -0.00005 0.00005 -0.00001 0.00006 -0.00023 0.00017 0.00006 -0.00023 0.00017 -0.00071 -0.00083 -0.00053 -0.00065 -0.00056 -0.00069 -0.00068 -0.00080 0.00053 0.00049 0.00042 0.00049 0.00045 0.00038 0.00042 0.00038 0.00030 -0.00052 -0.00018 -0.00067 -0.00032 -0.00035 0.00000 -0.00052 -0.00019 -0.00066 -0.00033 -0.00034 -0.00001 0.00042 -0.00006 0.00008 -0.00040 -0.00010 -0.00006 0.00024 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0.00006 0.00016 -0.00022 0.00002 0.00007 -0.00008 0.00002 0.00006 -0.00008 0.00007 -0.00014 0.00007 0.00007 -0.00013 0.00007 -0.00276 -0.00279 0.00355 0.00353 0.00534 0.00526 -0.00451 -0.00459 -0.00146 -0.00154 -0.00144 -0.00154 -0.00162 -0.00152 -0.00143 -0.00151 -0.00141 0.00069 0.00148 0.00097 0.00177 0.00074 0.00153 0.00068 0.00147 0.00097 0.00176 0.00073 0.00152 0.00073 0.00044 -0.00006 -0.00035 -0.00050 -0.00061 0.00031 0.00019 0.00073 0.00043 -0.00004 -0.00034 -0.00060 -0.00055 0.00018 0.00024 -0.00153 -0.00123 -0.00124 -0.00093 0.00022 0.00000 -0.00008 -0.00029 0.00020 0.00000 -0.00010 -0.00031 -0.00015 -0.00012 -0.00004 -0.00001 0.00004 0.00012 -0.00002 0.00006 -0.00004 -0.00029 0.00018 -0.00007 0.00009 -0.00035 0.00030 -0.00014 0.00001 0.00026 -0.00001 0.00024 -0.00017 0.00026 -0.00026 0.00017 2.44075 2.44076 2.44152 2.44152 2.80184 2.80184 2.91820 2.87314 2.09695 2.08638 2.87314 2.09695 2.08638 2.70869 2.66035 2.70869 2.66035 2.80681 2.68908 2.68908 2.66553 2.06696 2.66553 2.06696 2.65436 2.06730 2.65436 2.06730 2.66689 2.66689 2.06485 2.06485 2.16543 2.05862 2.05913 2.16543 2.05862 2.05913 1.92933 1.90485 1.92875 1.90858 1.92580 1.86526 1.92933 1.90485 1.92875 1.90858 1.92580 1.86526 2.07724 2.11582 2.09006 2.07724 2.11582 2.09006 2.07792 2.07795 2.12732 2.07792 2.07795 2.12732 2.08715 2.11694 2.07910 2.08714 2.11694 2.07910 2.11855 2.09474 2.06951 2.11855 2.09474 2.06951 2.07708 2.07873 2.12733 2.07708 2.07873 2.12733 2.06526 2.13015 2.08774 2.06526 2.13015 2.08774 3.13563 -0.01582 -0.00454 3.12720 3.13572 -0.01573 -0.00463 3.12711 0.93538 -1.16440 3.07245 -1.16440 3.01900 0.97267 3.07245 0.97267 -1.07367 -0.64335 2.51073 1.45420 -1.67490 -2.78214 0.37194 -0.64335 2.51073 1.45420 -1.67490 -2.78214 0.37194 0.00127 -3.14069 3.13056 -0.01139 3.13047 -0.01080 0.00146 -3.13982 0.00127 -3.14069 3.13056 -0.01140 3.13047 -0.01080 0.00146 -3.13982 0.34613 -2.79509 -2.79509 0.34688 0.01218 -3.09910 -3.12979 0.04212 0.01218 -3.09910 -3.12979 0.04212 3.13971 0.00826 -0.00219 -3.13364 3.13971 0.00826 -0.00219 -3.13364 -0.00280 -3.13509 3.10890 -0.02339 -0.00280 -3.13509 3.10890 -0.02339 -3.13903 -0.00651 -0.00759 3.12494 -3.13903 -0.00651 -0.00759 3.12493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000095 0.008230 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.209249e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 5 6 5 6 17 18 8 9 21 22 10 23 24 11 13 12 14 12 15 16 17 25 18 26 19 27 20 28 19 20 29 30 1.2916 1.2916 1.292 1.292 1.483 1.483 1.5444 1.5205 1.1097 1.1041 1.5205 1.1097 1.1041 1.4335 1.4079 1.4335 1.4079 1.4854 1.4231 1.4231 1.4107 1.0938 1.4107 1.0938 1.4047 1.094 1.4047 1.094 1.4114 1.4114 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 4 8 8 8 9 9 21 7 7 7 10 10 23 7 7 11 8 8 12 9 9 12 10 10 11 9 9 17 10 10 18 11 11 19 12 12 20 5 5 13 6 6 14 15 15 17 16 16 18 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 17 17 4 18 18 9 21 22 21 22 22 10 23 24 23 24 24 11 13 13 12 14 14 12 15 15 11 16 16 17 25 25 18 26 26 19 27 27 20 28 28 13 19 19 14 20 20 17 29 29 18 30 30 124.0774 117.9476 117.9744 124.0751 117.9477 117.9739 110.5227 109.1309 110.52 109.3642 110.3439 106.8753 110.5228 109.1307 110.5201 109.3643 110.3438 106.8753 119.0005 121.2513 119.7448 119.0005 121.2513 119.7448 119.0508 119.0684 121.8809 119.0507 119.0683 121.8809 119.5833 121.2944 119.1223 119.5835 121.2942 119.1223 121.3801 120.0106 118.5868 121.3802 120.0105 118.5868 119.0071 119.0987 121.8918 119.007 119.099 121.8916 118.3268 122.0562 119.6148 118.3269 122.0561 119.6147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 1 3 3 2 2 4 4 9 9 9 21 21 21 22 22 22 8 8 21 21 22 22 7 7 23 23 24 24 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 15 15 9 9 12 12 10 10 11 11 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 5 5 13 13 6 6 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 13 19 13 19 14 20 14 20 10 23 24 10 23 24 10 23 24 11 13 11 13 11 13 12 14 12 14 12 14 12 15 12 15 17 25 17 25 11 16 11 16 18 26 18 26 10 16 10 16 19 27 19 27 20 28 20 28 5 19 5 19 6 20 6 20 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 179.8163 -0.7467 -0.464 178.973 179.3574 -1.2025 -0.0071 179.4331 53.6769 -66.6272 176.1207 -66.6272 173.0687 55.8166 176.1206 55.8165 -61.4356 -36.9003 143.7694 83.264 -96.0663 -159.447 21.2227 -36.9001 143.7704 83.2641 -96.0654 -159.4469 21.2236 0.031 -179.9732 179.3716 -0.6326 179.3913 -0.5839 0.0659 -179.9092 0.0307 -179.9731 179.3705 -0.6333 179.3975 -0.5878 0.0729 -179.9124 19.9197 -160.0763 -160.076 19.928 0.6852 -177.5655 -179.3191 2.4303 0.6863 -177.565 -179.3177 2.4311 179.9008 0.4803 -0.1235 -179.544 179.8901 0.4663 -0.1243 -179.5481 -0.1584 -179.6107 178.1165 -1.3358 -0.166 -179.6075 178.1095 -1.3321 -179.854 -0.3879 -0.4339 179.0321 -179.8431 -0.3875 -0.4198 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.260235 0.000000 2.195339 11.401233 0.000000 11.401135 2.195310 11.137165 0.000000 1.254960 10.671059 1.254885 10.613110 0.000000 10.670945 1.254967 10.613128 1.254903 9.977303 0.000000 6.069098 7.165262 5.075466 6.375311 4.953381 6.134438 0.000000 7.165772 6.069079 6.376041 5.075132 6.135051 4.953231 1.528696 0.000000 4.729265 7.386164 4.131018 7.008717 3.722515 6.518328 1.509931 2.510477 0.000000 7.386351 4.729272 7.009149 4.130711 6.518662 3.722360 2.510319 1.509920 2.888228 0.000000 4.977967 6.441053 4.980833 6.427911 4.248673 5.731900 2.528612 2.886211 1.415209 2.501291 0.000000 6.440851 4.978150 6.428014 4.980738 5.731898 4.248670 2.886014 2.528733 2.501109 1.415382 1.483801 0.000000 3.567660 8.745135 2.728657 8.410538 2.436185 7.909019 2.517985 3.750980 1.402968 4.286060 2.449803 3.796783 0.000000 8.745278 3.567567 8.410923 2.728357 7.909307 2.435991 3.750763 2.518026 4.286003 1.402956 3.796914 2.449918 5.685988 0.000000 4.125096 7.149265 4.723719 7.466992 3.716696 6.626868 3.802776 4.255584 2.413765 3.788881 1.406248 2.541683 2.785306 4.973680 0.000000 7.148821 4.125383 7.466823 4.723705 6.626633 3.716750 4.255173 3.802798 3.788553 2.413819 2.541622 1.406180 4.973384 2.785336 3.043354 0.000000 2.306022 9.255976 2.305976 9.207594 1.419755 8.558201 3.800813 4.879619 2.423633 5.134102 2.828932 4.312212 1.391232 6.514964 2.418156 5.233446 0.000000 9.255814 2.306085 9.207661 2.305991 8.558201 1.419756 4.879188 3.800810 5.133843 2.423587 4.312210 2.828926 6.514749 1.391212 5.233597 2.418120 7.138927 0.000000 2.727529 8.543557 3.566546 8.790686 2.435057 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13267 0.85888 0.98588 0.92000 1.25655 1.02355 1.03990 0.37623 0.24447 0.35825 1.13267 0.85888 0.98588 0.92000 1.25650 1.02364 1.03985 0.37621 0.24453 0.35823 1.13267 0.85889 0.98573 0.91932 1.27935 1.00108 1.04028 0.38989 0.23166 0.35861 1.13267 0.85889 0.98573 0.91932 1.27934 1.00104 1.04033 0.38989 0.23163 0.35865 1.15952 0.83050 0.89768 0.58241 1.02914 0.96223 0.98194 0.17252 0.05881 0.30040 1.15952 0.83050 0.89768 0.58243 1.02913 0.96223 0.98194 0.17252 0.05880 0.30042 1.17419 0.81417 0.72072 0.66909 0.88977 0.89377 0.92246 0.15899 0.15911 0.20826 1.17419 0.81417 0.72072 0.66906 0.88978 0.89376 0.92251 0.15899 0.15905 0.20833 1.17436 0.81374 0.75469 0.41667 0.92736 0.91105 0.75621 -0.16200 -0.17892 0.18961 1.17436 0.81374 0.75469 0.41672 0.92736 0.91102 0.75616 -0.16204 -0.17888 0.18969 1.17432 0.81369 0.75422 0.47455 0.91462 0.93249 0.76971 -0.09075 -0.16277 0.19677 1.17432 0.81369 0.75421 0.47461 0.91461 0.93247 0.76968 -0.09072 -0.16275 0.19680 1.17432 0.81389 0.75015 0.59546 0.93638 0.94761 0.75805 0.19393 0.22120 0.21160 1.17432 0.81389 0.75015 0.59548 0.93640 0.94763 0.75804 0.19396 0.22125 0.21160 1.17433 0.81395 0.75062 0.55899 0.92865 0.94100 0.76394 0.06787 0.12873 0.23117 1.17433 0.81395 0.75062 0.55896 0.92865 0.94103 0.76395 0.06786 0.12872 0.23114 1.17427 0.81390 0.77004 0.30597 0.80304 0.97246 0.85391 -0.06428 -0.25191 0.20444 1.17427 0.81390 0.77004 0.30589 0.80304 0.97248 0.85393 -0.06428 -0.25197 0.20444 1.17433 0.81398 0.75201 0.57248 0.93869 0.94446 0.75189 0.13483 0.13813 0.20893 1.17433 0.81398 0.75200 0.57251 0.93867 0.94445 0.75191 0.13486 0.13808 0.20891 0.51309 0.23823 0.51614 0.23650 0.51312 0.23817 0.51614 0.23650 0.51036 0.19064 0.51037 0.19062 0.51933 0.23505 0.51933 0.23504 0.51007 0.19794 0.51001 0.19807 0.0004 0.6347 -0.0024 0.6348 -190.5962 -102.4971 -113.1780 -0.0002 -0.0497 0.0011 -55.1724 32.9266 22.2458 -0.0002 -0.0497 0.0011 0.0108 -7.9053 0.0123 -0.0017 9.3585 -0.1081 -0.0016 1.2891 -0.0083 -1.7543 -11757.9767 -1059.6243 -153.0225 0.0035 -1.3305 -0.0101 0.0087 0.9209 -0.0123 -1700.1710 -1361.0965 -223.9165 0.0045 -3.8824 -0.0193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.343982 0.000000 2.282009 11.514635 0.000000 11.514066 2.281987 11.252442 0.000000 1.291604 10.768835 1.292004 10.725766 0.000000 10.768823 1.291606 10.725751 1.292005 10.081006 0.000000 6.182656 7.238547 5.154558 6.423931 5.045636 6.191452 0.000000 7.237539 6.182622 6.422803 5.154512 6.191489 5.045642 1.544423 0.000000 4.814618 7.463937 4.182265 7.075008 3.786392 6.586957 1.520489 2.518659 0.000000 7.463459 4.814616 7.074519 4.182254 6.586967 3.786399 2.518662 1.520490 2.910005 0.000000 5.037231 6.497699 5.033176 6.483158 4.298535 5.783691 2.545605 2.892083 1.433467 2.515775 0.000000 6.497695 5.037251 6.483173 5.033180 5.783681 4.298545 2.892084 2.545604 2.515776 1.433466 1.485402 0.000000 3.650384 8.819138 2.774660 8.481107 2.493632 7.978309 2.552469 3.761159 1.407871 4.308791 2.457534 3.807333 0.000000 8.818722 3.650368 8.480693 2.774639 7.978316 2.493637 3.761166 2.552470 4.308793 1.407871 3.807332 2.457533 5.711971 0.000000 4.179947 7.174123 4.797852 7.510556 3.774595 6.658213 3.849029 4.270504 2.462153 3.805361 1.423079 2.542528 2.823486 4.979084 0.000000 7.174606 4.180014 7.511039 4.797892 6.658182 3.774604 4.270506 3.849029 3.805364 2.462152 2.542529 1.423079 4.979089 2.823483 3.017731 0.000000 2.379668 9.292087 2.380334 9.256808 1.482973 8.598400 3.841105 4.882496 2.435812 5.141720 2.815569 4.300767 1.410699 6.521424 2.417990 5.204170 0.000000 9.292069 2.379676 9.256801 2.380335 8.598394 1.482979 4.882482 3.841108 5.141716 2.435815 4.300771 2.815573 6.521422 1.410699 5.204181 2.417992 7.115681 0.000000 2.776247 8.576436 3.652331 8.850128 2.495377 8.039433 4.371809 5.111406 2.851533 4.964614 2.465815 3.833057 2.466942 6.238000 1.404723 4.411580 1.411368 6.574146 0.000000 8.576830 2.776331 8.850535 3.652379 8.039407 2.495386 5.111413 4.371810 4.964619 2.851533 3.833058 2.465816 6.238006 2.466940 4.411578 1.404723 6.574137 1.411369 5.810635 0.000000 6.642878 7.141169 5.600644 6.356162 5.518884 6.126618 1.109712 2.177168 2.159230 2.810990 3.005661 3.167259 3.109551 3.859653 4.291216 4.377295 4.348532 4.887962 4.849210 5.122993 0.000000 6.265676 8.220966 4.880537 7.227234 5.036988 7.119487 1.104087 2.190821 2.167521 3.479780 3.439538 3.943857 2.671913 4.649970 4.611020 5.344433 4.068110 5.866596 4.879504 6.178013 1.778146 0.000000 7.138847 6.641482 6.353557 5.598979 6.126710 5.518956 2.177166 1.109712 2.810984 2.159232 3.167257 3.005663 3.859637 3.109547 4.377292 4.291217 4.887997 4.348564 5.122978 4.849207 3.088968 2.493553 0.000000 8.220155 6.266135 7.226319 4.881129 7.119517 5.036966 2.190822 1.104087 3.479779 2.167521 3.943857 3.439537 4.649965 2.671916 5.344432 4.611018 5.866608 4.068102 6.178008 4.879506 2.493557 2.547790 1.778147 0.000000 3.966255 9.629762 2.421649 9.098192 2.683951 8.711919 2.788887 4.136621 2.185930 4.970805 3.459822 4.699018 1.093801 6.349474 3.916810 5.945669 2.165266 7.291974 3.444988 7.143112 3.285670 2.476774 4.214685 4.853742 0.000000 9.629104 3.966219 9.097507 2.421601 8.711935 2.683954 4.136613 2.788884 4.970799 2.185927 4.699014 3.459819 6.349466 1.093801 5.945666 3.916807 7.291978 2.165266 7.143106 3.444987 4.214676 4.853734 3.285678 2.476767 6.852773 0.000000 4.826231 6.761246 5.760865 7.402644 4.646770 6.423204 4.729030 4.910842 3.456921 4.150624 2.186177 2.773005 3.917058 5.109769 1.094010 2.720234 3.406022 5.048283 2.154245 4.039857 5.120170 5.571024 5.002601 5.963995 5.010205 6.146272 0.000000 6.762212 4.826379 7.403550 5.760968 6.423154 4.646777 4.910842 4.729030 4.150626 3.456919 2.773006 2.186177 5.109775 3.917055 2.720237 1.094010 5.048264 3.406021 4.039865 2.154245 5.002599 5.963995 5.120173 5.571022 6.146272 5.010201 2.128185 0.000000 2.434192 9.229980 3.977098 9.688148 2.694829 8.802863 5.464228 6.170242 3.943815 5.942299 3.466022 4.729955 3.447345 7.159106 2.190109 5.093017 2.170290 7.367775 1.092699 6.473354 5.922725 5.946985 6.131985 7.247253 4.329614 8.102112 2.508481 4.533374 0.000000 9.230639 2.434370 9.688799 3.977190 8.802823 2.694838 6.170240 5.464228 5.942298 3.943813 4.729954 3.466020 7.159108 3.447342 5.093017 2.190108 7.367760 2.170289 6.473357 1.092698 6.131981 7.247251 5.922730 5.946982 8.102110 4.329613 4.533373 2.508478 7.010708 0.000000 1.1726651 0.1385643 0.1249439 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8418 LenP2D= 27901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -948.038869786294 -948.222968303198 -0.184098516904 -948.509132325040 -0.286164021842 -948.531666423553 -0.022534098513 -948.543159043851 -0.011492620297 -948.550901926456 -0.007742882606 -948.555369330547 -0.004467404091 -948.555748982839 -0.000379652292 -948.555755931216 -0.000006948376 -948.555820184272 -0.000064253057 -948.555820355674 -0.000000171402 -948.555820123447 0.000000232227 -948.555820438000 -0.000000314553 -948.555820585011 -0.000000147011 -948.555820589077 -0.000000004065 -948.555820589334 -0.000000000257 -948.555820589339 -0.000000000005 -948.555820589349 -0.000000000010 -948.555820589375 -0.000000000025 -948.555820589 19 9.455078320401e+02 -5.047208316431e+03 1.736641923561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49214389e-04 2.49728349e-01 -9.51389102e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019817562 -0.047021402 -0.007428640 -0.019795630 -0.047022670 0.007448971 0.017187083 0.048557239 0.007784891 -0.017172325 0.048549378 -0.007755190 0.003632952 -0.000398447 -0.000207375 -0.003669480 -0.000416163 0.000174788 0.001787504 -0.000711797 -0.004471576 -0.001785309 -0.000761265 0.004501603 0.003906282 0.009258438 0.002616953 -0.003853098 0.009139423 -0.002589512 -0.008859266 0.000144627 -0.002054795 0.008816190 0.000282290 0.002057320 -0.008818768 0.014602101 0.000980793 0.008885838 0.014622898 -0.000986383 0.001460046 -0.005958192 0.000403880 -0.001475318 -0.006003994 -0.000428242 -0.023355841 0.000279865 0.000586164 0.023300738 0.000338631 -0.000614561 -0.007038931 -0.022518840 -0.003401853 0.006972150 -0.022640391 0.003436283 -0.002982085 0.002423692 0.006856209 0.004629207 0.003689036 0.001056698 0.002992201 0.002443598 -0.006898312 -0.004628843 0.003704387 -0.001061330 0.005468698 0.001580106 -0.000049564 -0.005483465 0.001578848 0.000057774 -0.003884649 -0.003540081 -0.000923202 0.003888597 -0.003539197 0.000922374 0.006994768 -0.000368642 -0.000332858 -0.006936810 -0.000293477 0.000318690 0.048557239 0.012694874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.573455537001 -948.573518454738 -0.000062917737 -948.573517483184 0.000000971554 -948.573519235379 -0.000001752195 -948.573519409999 -0.000000174620 -948.573519429147 -0.000000019148 -948.573519437553 -0.000000008406 -948.573519437929 -0.000000000376 -948.573519437990 -0.000000000060 -948.573519437987 0.000000000003 -948.573519437992 -0.000000000005 -948.573519438 11 9.442885706891e+02 -5.011038207427e+03 1.719441817899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809397 -18.809395 -18.809347 -18.809342 -14.220187 -14.220183 -9.989641 -9.989633 -9.963876 -9.963727 -9.959716 -9.959700 -9.951640 -9.951631 -9.950147 -9.950138 -9.949670 -9.949662 -9.936613 -9.936530 -1.118434 -1.118427 -0.963164 -0.963158 -0.848486 -0.828998 -0.789163 -0.757580 -0.745656 -0.726811 -0.693755 -0.682484 -0.634971 -0.616578 -0.602377 -0.567555 -0.557960 -0.521590 -0.515467 -0.499676 -0.486575 -0.480881 -0.478011 -0.477855 -0.459822 -0.446744 -0.445697 -0.438232 -0.428363 -0.418851 -0.418425 -0.407902 -0.386601 -0.385103 -0.378340 -0.370501 -0.354525 -0.345320 -0.330090 -0.323665 -0.300189 -0.278731 -0.278339 -0.266701 -0.265759 -0.265750 -0.263275 -0.247737 -0.247353 -0.244540 -0.157461 -0.141221 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2.949250 2.946291 2.769909 2.855098 3.077528 2.595771 3.161027 3.024830 2.622740 2.664923 2.772355 2.807035 3.906374 3.148944 3.346072 3.034036 3.092621 4.857447 4.865295 5.358827 5.361951 57.411270 57.407153 57.416778 57.406067 57.403568 57.409271 57.412946 57.408096 57.382162 57.397708 57.399519 57.398649 57.389945 57.380139 80.067065 80.066452 105.851807 105.851760 105.838413 105.838034 9.442885706891D+02 PT2175.100S 2017-07-30T15:01:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.196393 -0.196402 -0.197470 -0.197481 0.024851 0.024839 -0.610517 -0.610552 0.397225 0.397180 0.223144 0.223068 -0.602580 -0.602706 -0.359256 -0.359231 0.418166 0.418268 -0.429748 -0.429696 0.248684 0.247358 0.248716 0.247358 0.298993 0.299018 0.245617 0.245630 0.291993 0.291925 0.00000 -14.22018 -9.98964 -9.98963 -9.96388 -9.96373 -9.95972 -9.95970 -9.95164 -9.95163 -9.95015 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0.92447 0.93073 0.76383 0.06497 0.12228 0.23177 1.17440 0.81394 0.76845 0.36891 0.77195 0.95893 0.84122 -0.07309 -0.24486 0.20996 1.17440 0.81394 0.76845 0.36892 0.77195 0.95892 0.84122 -0.07309 -0.24486 0.20998 1.17437 0.81400 0.75222 0.58600 0.93428 0.93401 0.74993 0.12863 0.13087 0.21164 1.17437 0.81400 0.75222 0.58600 0.93428 0.93405 0.74990 0.12863 0.13089 0.21160 0.50777 0.25124 0.51272 0.23980 0.50776 0.25123 0.51272 0.23981 0.50660 0.19674 0.50660 0.19674 0.51583 0.24136 0.51583 0.24136 0.50611 0.20310 0.50611 0.20311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.202659 -0.202657 -0.203900 -0.203901 0.019499 0.019499 -0.605465 -0.605459 0.412285 0.412283 0.205107 0.205090 -0.591422 -0.591430 -0.346403 -0.346391 0.410194 0.410178 -0.415959 -0.415938 0.240988 0.247478 0.241011 0.247468 0.296656 0.296659 0.242809 0.242802 0.290795 0.290784 0.00000 9.79893467e-05 2.94000782e-01 7.45937501e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.7473 0.0190 0.7475 -189.9283 -102.5915 -113.9772 -0.0189 -0.0623 -0.0038 -54.4293 32.9075 21.5218 -0.0189 -0.0623 -0.0038 0.0227 -4.7130 0.0903 0.0097 12.5758 0.7317 -0.0011 1.5369 0.0633 -0.6420 -11878.2963 -1098.9731 -162.6103 -0.9180 9.1252 -0.2825 -0.0689 4.8840 -0.0439 -1722.9282 -1391.8249 -231.6358 -0.1558 -1.8640 -0.0160 0 -948.5735194 3.858E-9 1.834E-4 -40.4668474,24.4659469,16.0009005,-0.0140229,-0.0462908,-0.0028605 C01 [X(C14H10N2O4)] 0.000098 0.2940008 0.0074594 @ 0.000006083 -0.000020647 0.000284453 0.000001546 0.000088584 0.000426094 0.000014138 -0.000063778 0.000272699 -0.000010243 0.000056449 0.000437590 -0.000155335 0.000132374 -0.000778763 0.000145426 -0.000195210 -0.001244381 -0.000002258 -0.000024114 0.000003462 0.000000507 -0.000025191 -0.000009489 0.000001612 -0.000051681 -0.000072964 0.000000750 -0.000057378 0.000031258 -0.000025410 -0.000029772 0.000053850 0.000025420 -0.000029713 -0.000037629 0.000008561 -0.000095400 0.000051467 -0.000009574 -0.000076769 0.000044860 0.000014414 0.000080907 -0.000011407 -0.000015792 0.000074172 -0.000032603 -0.000028946 -0.000027053 0.000204211 0.000031361 0.000053741 0.000290438 0.000007335 0.000100353 0.000034315 -0.000007246 0.000118835 0.000067539 0.000021313 -0.000001943 -0.000036976 -0.000018245 -0.000016286 -0.000011015 -0.000022326 -0.000000223 0.000036966 0.000017856 -0.000015866 0.000010866 -0.000002932 -0.000009409 -0.000003670 0.000002529 -0.000010347 0.000000057 0.000033958 0.000015608 0.000004059 -0.000033489 0.000013264 -0.000011588 -0.000019841 0.000009191 0.000018551 0.000018828 0.000007301 -0.000022250 260.1607999999998 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149458 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17208.inp" -scrdir="/scratch/" chk=000149458-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001245 0.000183 0.011169 0.002358 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.068534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.7343503736 220 520 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.343982 0.000000 2.282008 11.514635 0.000000 11.514065 2.281988 11.252443 0.000000 1.291604 10.768834 1.292003 10.725766 0.000000 10.768823 1.291605 10.725751 1.292006 10.081006 0.000000 6.182656 7.238546 5.154558 6.423931 5.045636 6.191452 0.000000 7.237538 6.182622 6.422803 5.154512 6.191489 5.045642 1.544422 0.000000 4.814618 7.463937 4.182265 7.075009 3.786392 6.586957 1.520490 2.518659 0.000000 7.463459 4.814616 7.074520 4.182254 6.586968 3.786399 2.518661 1.520490 2.910006 0.000000 5.037231 6.497698 5.033176 6.483158 4.298535 5.783691 2.545604 2.892082 1.433467 2.515775 0.000000 6.497694 5.037251 6.483172 5.033181 5.783680 4.298545 2.892084 2.545604 2.515776 1.433466 1.485401 0.000000 3.650384 8.819138 2.774660 8.481108 2.493632 7.978309 2.552470 3.761159 1.407871 4.308792 2.457534 3.807333 0.000000 8.818722 3.650369 8.480693 2.774640 7.978315 2.493638 3.761165 2.552470 4.308793 1.407870 3.807332 2.457533 5.711971 0.000000 4.179946 7.174123 4.797851 7.510556 3.774594 6.658213 3.849029 4.270504 2.462152 3.805362 1.423079 2.542528 2.823485 4.979084 0.000000 7.174606 4.180014 7.511040 4.797892 6.658183 3.774604 4.270506 3.849029 3.805364 2.462152 2.542529 1.423080 4.979089 2.823484 3.017732 0.000000 2.379668 9.292086 2.380335 9.256807 1.482973 8.598399 3.841105 4.882495 2.435811 5.141720 2.815569 4.300766 1.410698 6.521424 2.417989 5.204170 0.000000 9.292069 2.379675 9.256801 2.380335 8.598394 1.482979 4.882482 3.841108 5.141716 2.435815 4.300770 2.815574 6.521422 1.410700 5.204181 2.417992 7.115681 0.000000 2.776247 8.576436 3.652330 8.850129 2.495377 8.039434 4.371809 5.111406 2.851533 4.964614 2.465816 3.833056 2.466942 6.238000 1.404723 4.411581 1.411368 6.574146 0.000000 8.576830 2.776330 8.850535 3.652379 8.039407 2.495386 5.111413 4.371809 4.964619 2.851533 3.833057 2.465816 6.238006 2.466941 4.411578 1.404723 6.574136 1.411368 5.810636 0.000000 6.642878 7.141168 5.600645 6.356162 5.518884 6.126618 1.109712 2.177167 2.159230 2.810990 3.005661 3.167258 3.109551 3.859653 4.291216 4.377295 4.348531 4.887962 4.849210 5.122993 0.000000 6.265675 8.220965 4.880538 7.227234 5.036987 7.119487 1.104087 2.190821 2.167521 3.479781 3.439538 3.943857 2.671913 4.649969 4.611019 5.344433 4.068110 5.866597 4.879504 6.178013 1.778146 0.000000 7.138846 6.641482 6.353558 5.598979 6.126709 5.518955 2.177165 1.109712 2.810984 2.159231 3.167257 3.005663 3.859637 3.109546 4.377292 4.291217 4.887996 4.348564 5.122978 4.849206 3.088967 2.493553 0.000000 8.220155 6.266134 7.226319 4.881129 7.119516 5.036966 2.190821 1.104087 3.479779 2.167521 3.943856 3.439537 4.649965 2.671915 5.344431 4.611018 5.866607 4.068101 6.178007 4.879505 2.493557 2.547790 1.778146 0.000000 3.966255 9.629763 2.421649 9.098193 2.683950 8.711920 2.788888 4.136621 2.185930 4.970806 3.459823 4.699018 1.093801 6.349474 3.916809 5.945669 2.165266 7.291975 3.444988 7.143112 3.285670 2.476775 4.214686 4.853742 0.000000 9.629103 3.966218 9.097507 2.421600 8.711935 2.683953 4.136613 2.788885 4.970799 2.185927 4.699014 3.459820 6.349466 1.093801 5.945666 3.916807 7.291978 2.165266 7.143106 3.444987 4.214676 4.853735 3.285678 2.476767 6.852773 0.000000 4.826230 6.761246 5.760865 7.402645 4.646770 6.423204 4.729030 4.910842 3.456920 4.150624 2.186177 2.773005 3.917058 5.109769 1.094010 2.720235 3.406021 5.048283 2.154245 4.039858 5.120170 5.571024 5.002601 5.963994 5.010205 6.146272 0.000000 6.762211 4.826379 7.403550 5.760968 6.423155 4.646777 4.910842 4.729030 4.150626 3.456919 2.773006 2.186177 5.109775 3.917056 2.720238 1.094010 5.048264 3.406021 4.039865 2.154245 5.002599 5.963995 5.120173 5.571022 6.146273 5.010201 2.128185 0.000000 2.434192 9.229980 3.977097 9.688148 2.694830 8.802862 5.464228 6.170242 3.943815 5.942299 3.466022 4.729954 3.447344 7.159106 2.190109 5.093017 2.170290 7.367775 1.092699 6.473354 5.922724 5.946985 6.131984 7.247252 4.329614 8.102112 2.508481 4.533374 0.000000 9.230639 2.434370 9.688799 3.977191 8.802823 2.694838 6.170240 5.464228 5.942298 3.943813 4.729953 3.466020 7.159108 3.447343 5.093017 2.190107 7.367759 2.170289 6.473357 1.092699 6.131981 7.247250 5.922730 5.946982 8.102111 4.329613 4.533373 2.508478 7.010708 0.000000 C14H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7,8,19,20,15,16,13,14,9,10,17,18,11,12,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s10s11;s9;s10;s11;s12;s5s13;s6s14;s15s17;s16s18;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1726653 0.1385643 0.1249439 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8418 LenP2D= 27901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -948.027154652624 -948.214341853332 -0.187187200707 -948.517734647880 -0.303392794549 -948.548581025859 -0.030846377979 -948.564021468912 -0.015440443052 -948.567280627605 -0.003259158693 -948.572815386704 -0.005534759100 -948.573481364915 -0.000665978210 -948.573491751305 -0.000010386390 -948.573519568473 -0.000027817168 -948.573519366475 0.000000201999 -948.573519251721 0.000000114754 -948.573519704660 -0.000000452939 -948.573519930080 -0.000000225421 -948.573519935871 -0.000000005791 -948.573519936068 -0.000000000197 -948.573519936065 0.000000000004 -948.573519936061 0.000000000004 -948.573519936082 -0.000000000021 -948.573519936 19 9.442885741445e+02 -5.011038314590e+03 1.719441870136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906085. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 1.49D+03 3.32D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 1.04D+03 7.28D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.81D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 1.71D-03 4.89D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 3.87D-07 5.55D-05. 17 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 5.19D-11 8.26D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 1.21D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.256 0.010 187.884 -0.748 -0.012 78.359 739.352 0.042 524.970 -2.033 -0.058 130.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.500S 2017-07-30T15:10:24.000+02:00 -18.80940 -18.80940 -18.80935 -18.80934 -14.22019 -14.22018 -9.98964 -9.98963 -9.96388 -9.96373 -9.95972 -9.95970 -9.95164 -9.95163 -9.95015 -9.95014 -9.94967 -9.94966 -9.93661 -9.93653 -1.11843 -1.11843 -0.96316 -0.96316 -0.84849 -0.82900 -0.78916 -0.75758 -0.74566 -0.72681 -0.69376 -0.68248 -0.63497 -0.61658 -0.60238 -0.56756 -0.55796 -0.52159 -0.51547 -0.49968 -0.48658 -0.48088 -0.47801 -0.47786 -0.45982 -0.44674 -0.44570 -0.43823 -0.42836 -0.41885 -0.41843 -0.40790 -0.38660 -0.38510 -0.37834 -0.37050 -0.35452 -0.34532 -0.33009 -0.32366 -0.30019 -0.27873 -0.27834 -0.26670 -0.26576 -0.26575 -0.26328 -0.24774 -0.24735 -0.24454 -0.15746 -0.14122 -0.08662 -0.08251 -0.07200 -0.03205 0.04018 0.04622 0.04751 0.06271 0.08097 0.08408 0.08647 0.09907 0.10362 0.12252 0.12280 0.12569 0.13504 0.13583 0.14579 0.14786 0.15984 0.16426 0.16497 0.17580 0.17752 0.18833 0.19062 0.20634 0.21720 0.21845 0.22873 0.24433 0.24950 0.25581 0.26092 0.26519 0.27607 0.28798 0.29253 0.29496 0.29767 0.31333 0.31833 0.32323 0.32772 0.33220 0.33547 0.34311 0.35056 0.35332 0.35951 0.36239 0.36397 0.37222 0.37938 0.39391 0.39958 0.41031 0.42378 0.42942 0.44839 0.45125 0.46113 0.46427 0.47506 0.50765 0.51273 0.51557 0.51816 0.53315 0.53774 0.54603 0.54964 0.55006 0.55734 0.57234 0.57466 0.59471 0.60158 0.60716 0.62631 0.65854 0.66523 0.67046 0.67283 0.68648 0.70784 0.72997 0.73020 0.73460 0.75871 0.77041 0.79393 0.80980 0.84099 0.86413 0.87682 0.88873 0.90953 0.91014 0.92623 0.93498 0.93961 0.95770 0.97165 1.02546 1.04862 1.05279 1.05592 1.10134 1.11068 1.14874 1.16048 1.18213 1.22355 1.22664 1.23684 1.29012 1.32067 1.35338 1.36523 1.39289 1.39962 1.43009 1.53429 1.53779 1.74146 1.74738 22.22620 22.40667 22.49141 22.54106 22.55510 22.58318 22.58362 22.63897 22.65066 22.68917 22.69054 22.70238 22.75068 22.76360 31.32994 31.33830 41.43923 41.44010 41.54685 41.55093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.202659 -0.202657 -0.203900 -0.203901 0.019499 0.019499 -0.605463 -0.605457 0.412284 0.412282 0.205108 0.205090 -0.591421 -0.591430 -0.346403 -0.346391 0.410194 0.410178 -0.415961 -0.415939 0.240988 0.247477 0.241011 0.247468 0.296656 0.296659 0.242809 0.242803 0.290795 0.290784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.202659 -0.202657 -0.203900 -0.203901 0.019499 0.019499 -0.116997 -0.116979 0.412284 0.412282 0.205108 0.205090 -0.294765 -0.294771 -0.103594 -0.103588 0.410194 0.410178 -0.125166 -0.125155 0.00000 1.12510861e-04 2.94003588e-01 7.42656388e-03 3.74255634e+02 9.79270985e-03 1.87883546e+02 -7.47535668e-01 -1.22261697e-02 7.83593721e+01 -7.5162 -2.8861 -0.0007 -0.0006 -0.0006 4.3684 34.0061 50.3251 61.0129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0059 50.3250 61.0127 82.1760 107.0708 126.8976 182.4761 191.4671 213.7638 230.0306 243.8518 323.3880 351.5917 366.0648 403.7660 425.7910 457.6137 463.5199 502.9842 508.9141 537.6808 539.0956 555.0408 558.6096 612.4254 652.9534 692.5347 702.0831 705.7623 729.3833 745.4599 750.1099 767.1088 847.5942 856.9652 860.6147 878.7086 903.3542 932.2744 941.5383 986.2046 989.9418 995.9156 1006.9559 1043.5618 1079.5295 1091.7049 1125.3757 1141.9709 1162.0833 1194.1269 1195.3053 1209.4023 1213.9854 1224.0481 1268.2027 1272.9340 1298.2014 1316.9341 1345.2962 1359.1143 1367.1765 1388.7143 1395.6189 1426.2154 1433.4815 1454.1484 1459.8021 1474.9613 1495.1554 1575.4124 1592.6764 1606.2856 1614.6826 2969.1622 2977.6115 3057.5514 3058.8072 3152.5149 3159.3281 3168.0071 3168.1672 3187.0465 3187.8502 9.9349 13.4754 9.6495 7.9572 4.5784 6.1871 5.0109 6.0789 11.0630 4.3748 3.0197 4.4227 4.5545 7.6482 3.7296 5.2105 3.9199 3.0720 4.4092 7.3419 6.0116 5.3079 4.7020 4.9542 3.2949 6.9253 4.8372 5.8750 6.2966 5.5225 9.7483 4.1357 3.5408 1.3849 1.6373 3.1476 5.4800 2.5504 1.4191 1.4162 1.3786 1.3487 7.4682 2.2299 2.1725 2.1340 1.8196 2.2523 1.3785 1.2118 1.6316 2.8179 2.7914 7.0753 2.3979 1.3766 1.6044 2.1035 1.5333 1.7030 6.2298 10.3346 7.2626 6.0845 5.0961 3.1621 1.3385 1.1113 2.0583 3.0194 7.7551 8.1334 6.5813 7.4159 1.0689 1.0634 1.0929 1.0984 1.0901 1.0884 1.0923 1.0922 1.0955 1.0957 0.0068 0.0201 0.0212 0.0317 0.0309 0.0587 0.0983 0.1313 0.2978 0.1364 0.1058 0.2725 0.3317 0.6038 0.3582 0.5566 0.4836 0.3889 0.6572 1.1203 1.0240 0.9089 0.8535 0.9108 0.7281 1.7396 1.3669 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